448042
  -OEChem-04232414072D

 39 40  0     1  0  0  0  0  0999 V2000
    2.5369    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.1900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -2.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -2.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -4.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -3.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
 11  2  1  1  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 35  1  0  0  0  0
  4 17  2  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
448042

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
268

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABgAAAHgAQAAAADSjBkgQ+wJLIEACoADV3VACCgCAxAiAI2KE4ZJgIIHLA0dGEJAhglADIyAcYiMCOAAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(1R)-1-aminoethyl]-N-(4-pyridyl)cyclohexanecarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(1R)-1-aminoethyl]-N-pyridin-4-yl-1-cyclohexanecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(1<I>R</I>)-1-aminoethyl]-<I>N</I>-pyridin-4-ylcyclohexane-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-[(1R)-1-aminoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(1R)-1-azanylethyl]-N-pyridin-4-yl-cyclohexane-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(1R)-1-aminoethyl]-N-(4-pyridyl)cyclohexanecarboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11?,12?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IYOZTVGMEWJPKR-VOMCLLRMSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
247.168462302

> <PUBCHEM_MOLECULAR_FORMULA>
C14H21N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
247.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1CCC(CC1)C(=O)NC2=CC=NC=C2)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](C1CCC(CC1)C(=O)NC2=CC=NC=C2)N

> <PUBCHEM_CACTVS_TPSA>
68

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
247.168462302

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
14  16  8
15  17  8
16  18  8
11  2  5
4  17  8
4  18  8

$$$$